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	hartrees
Energy at 0K	-157.066048
Energy at 298.15K	-157.074668
HF Energy	-156.868608
Nuclear repulsion energy	124.183515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3241	29.04
2	A'	3161	3161	19.25
3	A'	3149	3149	13.78
4	A'	3110	3110	23.08
5	A'	3040	3040	34.75
6	A'	1529	1529	1.01
7	A'	1516	1516	9.26
8	A'	1440	1440	3.74
9	A'	1406	1406	1.89
10	A'	1245	1245	0.03
11	A'	1222	1222	0.01
12	A'	1064	1064	10.07
13	A'	1009	1009	7.76
14	A'	952	952	2.94
15	A'	805	805	3.90
16	A'	777	777	3.79
17	A'	366	366	0.21
18	A"	3226	3226	0.25
19	A"	3144	3144	24.54
20	A"	3107	3107	33.00
21	A"	1509	1509	2.22
22	A"	1483	1483	3.00
23	A"	1209	1209	0.70
24	A"	1155	1155	0.02
25	A"	1121	1121	4.33
26	A"	1080	1080	1.50
27	A"	878	878	8.31
28	A"	832	832	5.37
29	A"	346	346	0.64
30	A"	227	227	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	0.405	0.000
C2	-0.883	1.281	0.000
H3	1.290	0.943	0.000
C4	0.348	-0.900	0.756
C5	0.348	-0.900	-0.756
H6	1.253	-1.203	1.266
H7	1.253	-1.203	-1.266
H8	-0.569	-1.186	1.259
H9	-0.569	-1.186	-1.259
H10	-1.791	0.671	0.000
H11	-0.913	1.923	0.885
H12	-0.913	1.923	-0.885

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5110	1.0853	1.5077	1.5077	2.2377	2.2377	2.2259	2.2259	2.1546	2.1629	2.1629
C2	1.5110		2.1991	2.6159	2.6159	3.5125	3.5125	2.7876	2.7876	1.0935	1.0937	1.0937
H3	1.0853	2.1991		2.2038	2.2038	2.4921	2.4921	3.0941	3.0941	3.0924	2.5683	2.5683
C4	1.5077	2.6159	2.2038		1.5121	1.0826	2.2362	1.0836	2.2317	2.7586	3.0943	3.5001
C5	1.5077	2.6159	2.2038	1.5121		2.2362	1.0826	2.2317	1.0836	2.7586	3.5001	3.0943
H6	2.2377	3.5125	2.4921	1.0826	2.2362		2.5319	1.8220	3.1133	3.7918	3.8224	4.3694
H7	2.2377	3.5125	2.4921	2.2362	1.0826	2.5319		3.1133	1.8220	3.7918	4.3694	3.8224
H8	2.2259	2.7876	3.0941	1.0836	2.2317	1.8220	3.1133		2.5171	2.5544	3.1505	3.7922
H9	2.2259	2.7876	3.0941	2.2317	1.0836	3.1133	1.8220	2.5171		2.5544	3.7922	3.1505
H10	2.1546	1.0935	3.0924	2.7586	2.7586	3.7918	3.7918	2.5544	2.5544		1.7667	1.7667
H11	2.1629	1.0937	2.5683	3.0943	3.5001	3.8224	4.3694	3.1505	3.7922	1.7667		1.7698
H12	2.1629	1.0937	2.5683	3.5001	3.0943	4.3694	3.8224	3.7922	3.1505	1.7667	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.614	C1	C2	H11	111.271
C1	C2	H12	111.271	C1	C4	H5	59.904
C1	C4	H6	118.586	C1	C4	H8	117.465
C1	H5	C4	59.904	C1	H5	H7	118.586
C1	H5	H9	117.465	C2	C1	C3	114.788
C2	C1	C4	120.123	C2	C1	H5	120.123
C3	C1	C4	115.431	C3	C1	H5	115.431
C4	C1	H5	60.192	C4	H5	H7	118.098
C4	H5	H9	117.628	H5	C4	H6	118.098
H5	C4	H8	117.628	H6	C4	H8	114.516
H7	H5	H9	114.516	H10	C2	H11	107.756
H10	C2	H12	107.756	H11	C2	H12	108.021

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B2PLYP/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.200
2	C	-0.246
3	H	0.117
4	C	-0.226
5	C	-0.226
6	H	0.120
7	H	0.120
8	H	0.118
9	H	0.118
10	H	0.091
11	H	0.107
12	H	0.107

	x	y	z	Total
	0.035	0.122	0.000	0.127
CHELPG
AIM
ESP

	x	y	z
x	6.247	-0.460	0.000
y	-0.460	6.864	0.000
z	0.000	0.000	6.370

<r²>	83.775
(<r²>)^1/2	9.153

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)